tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate

C17H27N3O3 — CID 95323148

IUPACtert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate
SMILESCc1ccc(NC(=O)N(C)[C@@H](C)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27N3O3/c1-12-7-9-14(10-8-12)19-15(21)20(6)13(2)11-18-16(22)23-17(3,4)5/h7-10,13H,11H2,1-6H3,(H,18,22)(H,19,21)/t13-/m0/s1
InChIKeyLDMMBIJEXOBTAC-ZDUSSCGKSA-N
MW321.42 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate

tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate (PubChem CID 95323148) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate
PubChem CID95323148
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate
SMILESCc1ccc(NC(=O)N(C)[C@@H](C)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27N3O3/c1-12-7-9-14(10-8-12)19-15(21)20(6)13(2)11-18-16(22)23-17(3,4)5/h7-10,13H,11H2,1-6H3,(H,18,22)(H,19,21)/t13-/m0/s1
InChIKeyLDMMBIJEXOBTAC-ZDUSSCGKSA-N
XLogP3.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 9374645
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947309
tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
CID 134508363
tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane
CID 143931408
tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate
CID 171824486
tert-butyl N-[3-methyl-3-(4-methylanilino)pentyl]carbamate
CID 142154729
tert-butyl N-[2-[2-(dimethylamino)propylamino]propyl]carbamate
CID 103389411
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
N-[[4-[[methyl-[1-(4-methylphenyl)ethyl]carbamoyl]amino]phenyl]methyl]acetamide
CID 71931370
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[2-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017284

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate (CID 95323148) is tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate is Cc1ccc(NC(=O)N(C)[C@@H](C)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate?
The InChIKey is LDMMBIJEXOBTAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12-7-9-14(10-8-12)19-15(21)20(6)13(2)11-18-16(22)23-17(3,4)5/h7-10,13H,11H2,1-6H3,(H,18,22)(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate?
tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate is sourced from PubChem (CID 95323148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).